# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jw506

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H60 Co N6 S2'
_chemical_formula_sum            'C58 H60 Co N6 S2'
_chemical_formula_weight         964.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4597(7)
_cell_length_b                   11.3800(9)
_cell_length_c                   13.1332(10)
_cell_angle_alpha                72.399(9)
_cell_angle_beta                 82.890(9)
_cell_angle_gamma                70.483(9)
_cell_volume                     1269.78(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             509
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9083
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13385
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.00
_reflns_number_total             5439
_reflns_number_gt                4171
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5439
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.02114(11) Uani 1 2 d S . .
S1 S 1.00937(7) 0.36116(6) 0.35867(5) 0.05271(18) Uani 1 1 d . . .
C1 C 0.8422(2) 0.41499(18) 0.40855(14) 0.0271(4) Uani 1 1 d . . .
N1 N 0.72205(18) 0.45093(16) 0.44502(12) 0.0295(3) Uani 1 1 d . . .
N11 N 0.50010(17) 0.70608(15) 0.46282(11) 0.0250(3) Uani 1 1 d . . .
C11 C 0.6204(2) 0.74594(19) 0.42564(14) 0.0301(4) Uani 1 1 d . . .
H11 H 0.7161 0.6820 0.4280 0.036 Uiso 1 1 calc R . .
C12 C 0.6122(2) 0.87510(19) 0.38416(14) 0.0312(4) Uani 1 1 d . . .
H12 H 0.7006 0.8977 0.3582 0.037 Uiso 1 1 calc R . .
C13 C 0.4747(2) 0.97205(19) 0.38034(14) 0.0289(4) Uani 1 1 d . . .
C14 C 0.3525(2) 0.9313(2) 0.42223(16) 0.0353(4) Uani 1 1 d . . .
H14 H 0.2564 0.9936 0.4238 0.042 Uiso 1 1 calc R . .
C15 C 0.3686(2) 0.80000(19) 0.46210(15) 0.0308(4) Uani 1 1 d . . .
H15 H 0.2820 0.7753 0.4904 0.037 Uiso 1 1 calc R . .
C16 C 0.4585(3) 1.1137(2) 0.32932(16) 0.0381(5) Uani 1 1 d . . .
H16A H 0.5516 1.1299 0.3396 0.046 Uiso 1 1 calc R . .
H16B H 0.3749 1.1671 0.3655 0.046 Uiso 1 1 calc R . .
C17 C 0.4282(3) 1.1559(2) 0.20928(16) 0.0356(5) Uani 1 1 d . . .
H17A H 0.4221 1.2484 0.1797 0.043 Uiso 1 1 calc R . .
H17B H 0.5138 1.1046 0.1730 0.043 Uiso 1 1 calc R . .
C18 C 0.2841(3) 1.1387(3) 0.18438(16) 0.0434(5) Uani 1 1 d . . .
H18A H 0.2938 1.0451 0.2081 0.052 Uiso 1 1 calc R . .
H18B H 0.1996 1.1836 0.2256 0.052 Uiso 1 1 calc R . .
C19 C 0.2483(2) 1.1909(2) 0.06738(15) 0.0349(4) Uani 1 1 d . . .
C20 C 0.2909(3) 1.1115(2) 0.00018(18) 0.0501(6) Uani 1 1 d . . .
H20 H 0.3443 1.0220 0.0280 0.060 Uiso 1 1 calc R . .
C21 C 0.2567(3) 1.1606(3) -0.10753(19) 0.0584(7) Uani 1 1 d . . .
H21 H 0.2860 1.1044 -0.1524 0.070 Uiso 1 1 calc R . .
C22 C 0.1809(3) 1.2895(3) -0.14929(17) 0.0494(6) Uani 1 1 d . . .
H22 H 0.1573 1.3228 -0.2229 0.059 Uiso 1 1 calc R . .
C23 C 0.1396(3) 1.3696(2) -0.08483(19) 0.0467(6) Uani 1 1 d . . .
H23 H 0.0876 1.4592 -0.1136 0.056 Uiso 1 1 calc R . .
C24 C 0.1732(3) 1.3211(2) 0.02312(18) 0.0408(5) Uani 1 1 d . . .
H24 H 0.1441 1.3783 0.0672 0.049 Uiso 1 1 calc R . .
N31 N 0.57237(17) 0.45474(15) 0.66353(11) 0.0250(3) Uani 1 1 d . . .
C31 C 0.6853(2) 0.48786(19) 0.68566(14) 0.0278(4) Uani 1 1 d . . .
H31 H 0.7404 0.5273 0.6279 0.033 Uiso 1 1 calc R . .
C32 C 0.7262(2) 0.46740(19) 0.78920(14) 0.0298(4) Uani 1 1 d . . .
H32 H 0.8067 0.4938 0.8008 0.036 Uiso 1 1 calc R . .
C33 C 0.6497(2) 0.40856(17) 0.87537(13) 0.0271(4) Uani 1 1 d . . .
C34 C 0.5341(2) 0.3720(2) 0.85247(14) 0.0348(5) Uani 1 1 d . . .
H34 H 0.4789 0.3303 0.9088 0.042 Uiso 1 1 calc R . .
C35 C 0.4994(2) 0.3965(2) 0.74702(14) 0.0342(5) Uani 1 1 d . . .
H35 H 0.4197 0.3707 0.7332 0.041 Uiso 1 1 calc R . .
C36 C 0.6899(3) 0.38442(19) 0.98972(14) 0.0344(4) Uani 1 1 d . . .
H36A H 0.5965 0.4000 1.0339 0.041 Uiso 1 1 calc R . .
H36B H 0.7398 0.4475 0.9919 0.041 Uiso 1 1 calc R . .
C37 C 0.7930(2) 0.24728(18) 1.03827(13) 0.0290(4) Uani 1 1 d . . .
H37A H 0.8876 0.2315 0.9953 0.035 Uiso 1 1 calc R . .
H37B H 0.7441 0.1835 1.0363 0.035 Uiso 1 1 calc R . .
C38 C 0.8282(2) 0.22847(19) 1.15362(14) 0.0322(4) Uani 1 1 d . . .
H38A H 0.8907 0.2832 1.1532 0.039 Uiso 1 1 calc R . .
H38B H 0.7328 0.2603 1.1921 0.039 Uiso 1 1 calc R . .
C39 C 0.9083(2) 0.09057(19) 1.21513(14) 0.0281(4) Uani 1 1 d . . .
C40 C 0.9055(2) 0.0562(2) 1.32657(15) 0.0342(4) Uani 1 1 d . . .
H40 H 0.8560 0.1207 1.3623 0.041 Uiso 1 1 calc R . .
C41 C 0.9734(3) -0.0700(2) 1.38615(16) 0.0406(5) Uani 1 1 d . . .
H41 H 0.9688 -0.0912 1.4620 0.049 Uiso 1 1 calc R . .
C42 C 1.0472(3) -0.1646(2) 1.33638(18) 0.0466(6) Uani 1 1 d . . .
H42 H 1.0923 -0.2515 1.3772 0.056 Uiso 1 1 calc R . .
C43 C 1.0551(3) -0.1318(3) 1.22675(19) 0.0612(8) Uani 1 1 d . . .
H43 H 1.1080 -0.1960 1.1914 0.073 Uiso 1 1 calc R . .
C44 C 0.9860(3) -0.0052(2) 1.16715(17) 0.0516(7) Uani 1 1 d . . .
H44 H 0.9927 0.0158 1.0914 0.062 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.0809(16) 2_666 ?
Co1 N1 2.0809(16) . ?
Co1 N31 2.1922(14) 2_666 ?
Co1 N31 2.1922(14) . ?
Co1 N11 2.2466(15) . ?
Co1 N11 2.2466(15) 2_666 ?
S1 C1 1.626(2) . ?
C1 N1 1.167(3) . ?
N11 C15 1.341(2) . ?
N11 C11 1.347(2) . ?
C11 C12 1.383(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.380(3) . ?
C13 C16 1.510(3) . ?
C14 C15 1.387(3) . ?
C16 C17 1.536(3) . ?
C17 C18 1.526(3) . ?
C18 C19 1.507(3) . ?
C19 C20 1.382(3) . ?
C19 C24 1.384(3) . ?
C20 C21 1.390(3) . ?
C21 C22 1.370(4) . ?
C22 C23 1.359(4) . ?
C23 C24 1.392(3) . ?
N31 C31 1.334(2) . ?
N31 C35 1.341(2) . ?
C31 C32 1.390(2) . ?
C32 C33 1.384(3) . ?
C33 C34 1.386(3) . ?
C33 C36 1.516(2) . ?
C34 C35 1.386(3) . ?
C36 C37 1.526(3) . ?
C37 C38 1.527(2) . ?
C38 C39 1.510(3) . ?
C39 C44 1.375(3) . ?
C39 C40 1.395(3) . ?
C40 C41 1.383(3) . ?
C41 C42 1.373(3) . ?
C42 C43 1.373(3) . ?
C43 C44 1.390(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.000(1) 2_666 . ?
N1 Co1 N31 90.84(6) 2_666 2_666 ?
N1 Co1 N31 89.16(6) . 2_666 ?
N1 Co1 N31 89.16(6) 2_666 . ?
N1 Co1 N31 90.84(6) . . ?
N31 Co1 N31 180.000(1) 2_666 . ?
N1 Co1 N11 91.64(6) 2_666 . ?
N1 Co1 N11 88.36(6) . . ?
N31 Co1 N11 88.12(5) 2_666 . ?
N31 Co1 N11 91.88(5) . . ?
N1 Co1 N11 88.36(6) 2_666 2_666 ?
N1 Co1 N11 91.64(6) . 2_666 ?
N31 Co1 N11 91.88(5) 2_666 2_666 ?
N31 Co1 N11 88.12(5) . 2_666 ?
N11 Co1 N11 180.0 . 2_666 ?
N1 C1 S1 178.55(17) . . ?
C1 N1 Co1 172.36(16) . . ?
C15 N11 C11 116.07(16) . . ?
C15 N11 Co1 118.70(12) . . ?
C11 N11 Co1 124.49(13) . . ?
N11 C11 C12 123.46(19) . . ?
C11 C12 C13 120.21(18) . . ?
C14 C13 C12 116.25(18) . . ?
C14 C13 C16 121.60(19) . . ?
C12 C13 C16 122.11(18) . . ?
C13 C14 C15 120.5(2) . . ?
N11 C15 C14 123.40(18) . . ?
C13 C16 C17 112.37(17) . . ?
C18 C17 C16 113.55(17) . . ?
C19 C18 C17 113.16(17) . . ?
C20 C19 C24 117.61(19) . . ?
C20 C19 C18 121.4(2) . . ?
C24 C19 C18 120.9(2) . . ?
C19 C20 C21 121.0(2) . . ?
C22 C21 C20 120.4(2) . . ?
C23 C22 C21 119.6(2) . . ?
C22 C23 C24 120.4(2) . . ?
C19 C24 C23 121.1(2) . . ?
C31 N31 C35 116.76(15) . . ?
C31 N31 Co1 122.51(11) . . ?
C35 N31 Co1 120.67(12) . . ?
N31 C31 C32 123.18(17) . . ?
C33 C32 C31 120.01(17) . . ?
C32 C33 C34 116.88(16) . . ?
C32 C33 C36 121.94(18) . . ?
C34 C33 C36 121.18(17) . . ?
C33 C34 C35 119.70(17) . . ?
N31 C35 C34 123.46(18) . . ?
C33 C36 C37 113.41(16) . . ?
C36 C37 C38 110.97(16) . . ?
C39 C38 C37 115.36(16) . . ?
C44 C39 C40 117.10(19) . . ?
C44 C39 C38 123.44(17) . . ?
C40 C39 C38 119.46(18) . . ?
C41 C40 C39 121.4(2) . . ?
C42 C41 C40 120.40(19) . . ?
C41 C42 C43 119.1(2) . . ?
C42 C43 C44 120.4(2) . . ?
C39 C44 C43 121.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 1015898'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jw374

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Co N4 S2'
_chemical_formula_sum            'C30 H30 Co N4 S2'
_chemical_formula_weight         569.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2774(6)
_cell_length_b                   16.0343(8)
_cell_length_c                   15.8148(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.240(5)
_cell_angle_gamma                90.00
_cell_volume                     2842.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26128
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.27
_reflns_number_total             5039
_reflns_number_gt                3014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (STOE, 2008)'
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1185P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5039
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 0.0000 0.0355(3) Uani 1 2 d S . .
Co2 Co 0.5000 0.5000 0.0000 0.0406(3) Uani 1 2 d S . .
N1 N 0.1406(4) 0.5569(3) -0.0522(3) 0.0418(10) Uani 1 1 d . . .
C1 C 0.2349(4) 0.5834(3) -0.0614(3) 0.0359(10) Uani 1 1 d . . .
S1 S 0.36727(11) 0.62022(9) -0.07196(9) 0.0485(4) Uani 1 1 d . . .
N2 N 0.3571(4) 0.4366(3) 0.0388(3) 0.0476(11) Uani 1 1 d . . .
C2 C 0.2630(4) 0.4123(3) 0.0496(3) 0.0365(11) Uani 1 1 d . . .
S2 S 0.13071(11) 0.37901(9) 0.06475(9) 0.0483(4) Uani 1 1 d . . .
N11 N 0.0380(4) 0.5749(3) 0.1133(3) 0.0414(10) Uani 1 1 d . . .
C11 C 0.1469(5) 0.6009(4) 0.1422(3) 0.0464(12) Uani 1 1 d . . .
H11 H 0.2109 0.5814 0.1155 0.056 Uiso 1 1 calc R . .
C12 C 0.1702(5) 0.6550(4) 0.2095(3) 0.0512(13) Uani 1 1 d . . .
H12 H 0.2482 0.6717 0.2263 0.061 Uiso 1 1 calc R . .
C13 C 0.0783(5) 0.6848(3) 0.2522(3) 0.0480(13) Uani 1 1 d . . .
C14 C -0.0357(5) 0.6566(4) 0.2237(4) 0.0546(14) Uani 1 1 d . . .
H14 H -0.1007 0.6740 0.2506 0.066 Uiso 1 1 calc R . .
C15 C -0.0519(5) 0.6033(4) 0.1560(3) 0.0495(13) Uani 1 1 d . . .
H15 H -0.1291 0.5854 0.1382 0.059 Uiso 1 1 calc R . .
C16 C 0.0981(7) 0.7441(4) 0.3257(4) 0.0620(16) Uani 1 1 d . . .
H16A H 0.0339 0.7847 0.3213 0.074 Uiso 1 1 calc R . .
H16B H 0.1721 0.7740 0.3220 0.074 Uiso 1 1 calc R . .
C17 C 0.1038(6) 0.7015(4) 0.4127(4) 0.0610(16) Uani 1 1 d . . .
H17A H 0.1051 0.7441 0.4563 0.073 Uiso 1 1 calc R . .
H17B H 0.0319 0.6688 0.4149 0.073 Uiso 1 1 calc R . .
C18 C 0.2112(6) 0.6450(5) 0.4329(4) 0.0665(17) Uani 1 1 d . . .
H18A H 0.2061 0.5990 0.3928 0.080 Uiso 1 1 calc R . .
H18B H 0.2832 0.6761 0.4257 0.080 Uiso 1 1 calc R . .
C19 C 0.2199(6) 0.6107(4) 0.5221(4) 0.0609(15) Uani 1 1 d . . .
C20 C 0.2791(7) 0.6543(5) 0.5885(5) 0.0742(19) Uani 1 1 d . . .
H20 H 0.3158 0.7046 0.5782 0.089 Uiso 1 1 calc R . .
C21 C 0.2843(8) 0.6239(6) 0.6704(5) 0.091(3) Uani 1 1 d . . .
H21 H 0.3263 0.6537 0.7145 0.109 Uiso 1 1 calc R . .
C22 C 0.2295(9) 0.5514(6) 0.6881(5) 0.092(3) Uani 1 1 d . . .
H22 H 0.2329 0.5317 0.7436 0.111 Uiso 1 1 calc R . .
C23 C 0.1697(9) 0.5085(5) 0.6229(5) 0.090(2) Uani 1 1 d . . .
H23 H 0.1298 0.4596 0.6338 0.108 Uiso 1 1 calc R . .
C24 C 0.1677(7) 0.5369(5) 0.5406(5) 0.078(2) Uani 1 1 d . . .
H24 H 0.1298 0.5052 0.4964 0.094 Uiso 1 1 calc R . .
N31 N 0.5224(4) 0.5665(3) 0.1202(3) 0.0472(10) Uani 1 1 d . . .
C31 C 0.5711(7) 0.6422(4) 0.1282(4) 0.0637(17) Uani 1 1 d . . .
H31 H 0.5953 0.6673 0.0800 0.076 Uiso 1 1 calc R . .
C32 C 0.5874(7) 0.6848(4) 0.2028(4) 0.0723(19) Uani 1 1 d . . .
H32 H 0.6278 0.7355 0.2052 0.087 Uiso 1 1 calc R . .
C33 C 0.5453(7) 0.6541(4) 0.2742(4) 0.0675(17) Uani 1 1 d . . .
C34 C 0.4980(7) 0.5746(5) 0.2668(4) 0.078(2) Uani 1 1 d . . .
H34 H 0.4716 0.5488 0.3140 0.093 Uiso 1 1 calc R . .
C35 C 0.4896(6) 0.5336(4) 0.1907(4) 0.0600(15) Uani 1 1 d . . .
H35 H 0.4591 0.4797 0.1883 0.072 Uiso 1 1 calc R . .
C36 C 0.5497(8) 0.7022(5) 0.3566(5) 0.088(2) Uani 1 1 d . . .
H36A H 0.5812 0.7575 0.3478 0.105 Uiso 1 1 calc R . .
H36B H 0.4691 0.7088 0.3715 0.105 Uiso 1 1 calc R . .
C37 C 0.6213(11) 0.6635(5) 0.4269(5) 0.116(4) Uani 1 1 d . . .
H37A H 0.7026 0.6592 0.4127 0.139 Uiso 1 1 calc R . .
H37B H 0.5921 0.6073 0.4337 0.139 Uiso 1 1 calc R . .
C38 C 0.6230(7) 0.7089(4) 0.5124(4) 0.0737(19) Uani 1 1 d . . .
H38A H 0.6453 0.7668 0.5056 0.088 Uiso 1 1 calc R . .
H38B H 0.5440 0.7077 0.5312 0.088 Uiso 1 1 calc R . .
C39 C 0.7101(6) 0.6681(4) 0.5777(4) 0.0605(16) Uani 1 1 d . . .
C40 C 0.8300(8) 0.6777(5) 0.5767(5) 0.077(2) Uani 1 1 d . . .
H40 H 0.8569 0.7120 0.5354 0.093 Uiso 1 1 calc R . .
C41 C 0.9133(8) 0.6392(5) 0.6337(6) 0.087(2) Uani 1 1 d . . .
H41 H 0.9945 0.6472 0.6310 0.104 Uiso 1 1 calc R . .
C42 C 0.8730(8) 0.5886(5) 0.6947(5) 0.085(2) Uani 1 1 d . . .
H42 H 0.9274 0.5614 0.7336 0.101 Uiso 1 1 calc R . .
C43 C 0.7560(9) 0.5782(6) 0.6984(5) 0.095(3) Uani 1 1 d . . .
H43 H 0.7302 0.5450 0.7410 0.114 Uiso 1 1 calc R . .
C44 C 0.6732(7) 0.6158(5) 0.6404(5) 0.0751(19) Uani 1 1 d . . .
H44 H 0.5923 0.6064 0.6430 0.090 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.077(4) . ?
Co1 N1 2.077(4) 3_565 ?
Co1 N11 2.161(4) . ?
Co1 N11 2.161(4) 3_565 ?
Co1 S2 2.5801(13) . ?
Co1 S2 2.5801(13) 3_565 ?
Co2 N2 2.055(4) 3_665 ?
Co2 N2 2.055(4) . ?
Co2 N31 2.169(5) 3_665 ?
Co2 N31 2.169(5) . ?
Co2 S1 2.6232(14) 3_665 ?
Co2 S1 2.6232(14) . ?
N1 C1 1.168(6) . ?
C1 S1 1.631(5) . ?
N2 C2 1.160(6) . ?
C2 S2 1.627(5) . ?
N11 C11 1.330(6) . ?
N11 C15 1.356(7) . ?
C11 C12 1.376(8) . ?
C12 C13 1.382(8) . ?
C13 C14 1.391(8) . ?
C13 C16 1.500(7) . ?
C14 C15 1.367(8) . ?
C16 C17 1.531(8) . ?
C17 C18 1.519(9) . ?
C18 C19 1.508(9) . ?
C19 C24 1.366(10) . ?
C19 C20 1.373(9) . ?
C20 C21 1.379(11) . ?
C21 C22 1.361(12) . ?
C22 C23 1.356(12) . ?
C23 C24 1.377(10) . ?
N31 C35 1.322(7) . ?
N31 C31 1.333(7) . ?
C31 C32 1.358(9) . ?
C32 C33 1.364(9) . ?
C33 C34 1.381(10) . ?
C33 C36 1.511(9) . ?
C34 C35 1.366(9) . ?
C36 C37 1.442(11) . ?
C37 C38 1.534(10) . ?
C38 C39 1.496(9) . ?
C39 C40 1.363(10) . ?
C39 C44 1.396(9) . ?
C40 C41 1.375(11) . ?
C41 C42 1.375(11) . ?
C42 C43 1.337(12) . ?
C43 C44 1.375(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0(2) . 3_565 ?
N1 Co1 N11 89.69(16) . . ?
N1 Co1 N11 90.31(16) 3_565 . ?
N1 Co1 N11 90.31(16) . 3_565 ?
N1 Co1 N11 89.69(16) 3_565 3_565 ?
N11 Co1 N11 180.00(19) . 3_565 ?
N1 Co1 S2 93.46(12) . . ?
N1 Co1 S2 86.54(12) 3_565 . ?
N11 Co1 S2 92.03(12) . . ?
N11 Co1 S2 87.97(12) 3_565 . ?
N1 Co1 S2 86.54(12) . 3_565 ?
N1 Co1 S2 93.46(12) 3_565 3_565 ?
N11 Co1 S2 87.97(12) . 3_565 ?
N11 Co1 S2 92.03(12) 3_565 3_565 ?
S2 Co1 S2 180.0 . 3_565 ?
N2 Co2 N2 180.0 3_665 . ?
N2 Co2 N31 90.13(18) 3_665 3_665 ?
N2 Co2 N31 89.87(18) . 3_665 ?
N2 Co2 N31 89.87(18) 3_665 . ?
N2 Co2 N31 90.13(18) . . ?
N31 Co2 N31 180.0(2) 3_665 . ?
N2 Co2 S1 93.69(12) 3_665 3_665 ?
N2 Co2 S1 86.31(12) . 3_665 ?
N31 Co2 S1 91.46(12) 3_665 3_665 ?
N31 Co2 S1 88.54(12) . 3_665 ?
N2 Co2 S1 86.31(12) 3_665 . ?
N2 Co2 S1 93.69(12) . . ?
N31 Co2 S1 88.54(12) 3_665 . ?
N31 Co2 S1 91.46(12) . . ?
S1 Co2 S1 180.0 3_665 . ?
C1 N1 Co1 162.4(4) . . ?
N1 C1 S1 178.7(4) . . ?
C1 S1 Co2 100.08(18) . . ?
C2 N2 Co2 165.8(4) . . ?
N2 C2 S2 179.6(5) . . ?
C2 S2 Co1 100.85(18) . . ?
C11 N11 C15 115.8(4) . . ?
C11 N11 Co1 123.5(3) . . ?
C15 N11 Co1 120.5(3) . . ?
N11 C11 C12 123.7(5) . . ?
C11 C12 C13 120.3(5) . . ?
C12 C13 C14 116.4(5) . . ?
C12 C13 C16 122.8(6) . . ?
C14 C13 C16 120.8(5) . . ?
C15 C14 C13 119.8(5) . . ?
N11 C15 C14 123.8(5) . . ?
C13 C16 C17 113.7(5) . . ?
C18 C17 C16 114.2(5) . . ?
C19 C18 C17 112.5(5) . . ?
C24 C19 C20 117.5(7) . . ?
C24 C19 C18 122.0(6) . . ?
C20 C19 C18 120.5(7) . . ?
C19 C20 C21 120.4(8) . . ?
C22 C21 C20 121.4(8) . . ?
C23 C22 C21 118.5(8) . . ?
C22 C23 C24 120.4(8) . . ?
C19 C24 C23 121.7(7) . . ?
C35 N31 C31 115.6(5) . . ?
C35 N31 Co2 121.8(4) . . ?
C31 N31 Co2 122.6(4) . . ?
N31 C31 C32 123.9(6) . . ?
C31 C32 C33 120.7(6) . . ?
C32 C33 C34 115.4(6) . . ?
C32 C33 C36 123.2(7) . . ?
C34 C33 C36 121.4(6) . . ?
C35 C34 C33 120.5(6) . . ?
N31 C35 C34 123.6(6) . . ?
C37 C36 C33 114.1(7) . . ?
C36 C37 C38 115.3(7) . . ?
C39 C38 C37 110.2(6) . . ?
C40 C39 C44 116.7(7) . . ?
C40 C39 C38 121.3(6) . . ?
C44 C39 C38 121.9(7) . . ?
C39 C40 C41 123.3(7) . . ?
C40 C41 C42 118.1(8) . . ?
C43 C42 C41 120.5(8) . . ?
C42 C43 C44 121.2(7) . . ?
C43 C44 C39 120.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.27
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 1015899'
